benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate

C26H27NO4S — CID 85375862

IUPACbenzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN(C(Cc1ccccc1)C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27NO4S/c1-3-18-27(32(29,30)24-16-14-21(2)15-17-24)25(19-22-10-6-4-7-11-22)26(28)31-20-23-12-8-5-9-13-23/h3-17,25H,1,18-20H2,2H3
InChIKeyQLMAYFRWPQFHAB-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.53
Rot. Bonds10

About benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate

benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate (PubChem CID 85375862) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate
PubChem CID85375862
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Namebenzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN(C(Cc1ccccc1)C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27NO4S/c1-3-18-27(32(29,30)24-16-14-21(2)15-17-24)25(19-22-10-6-4-7-11-22)26(28)31-20-23-12-8-5-9-13-23/h3-17,25H,1,18-20H2,2H3
InChIKeyQLMAYFRWPQFHAB-UHFFFAOYSA-N
XLogP4.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate (CID 85375862) is benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate is C=CCN(C(Cc1ccccc1)C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate?
The InChIKey is QLMAYFRWPQFHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-3-18-27(32(29,30)24-16-14-21(2)15-17-24)25(19-22-10-6-4-7-11-22)26(28)31-20-23-12-8-5-9-13-23/h3-17,25H,1,18-20H2,2H3.
What are the key properties of benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate?
benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate has a molecular weight of 449.57 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate is sourced from PubChem (CID 85375862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).